(2E,3Z)-2,3-bis[(3-hydroxy-4-methoxyphenyl)methylidene]butanedial

C20H18O6 — CID 177405847

IUPAC(2E,3Z)-2,3-bis[(3-hydroxy-4-methoxyphenyl)methylidene]butanedial
SMILESCOc1ccc(/C=C(C=O)/C(C=O)=C\c2ccc(OC)c(O)c2)cc1O
InChIInChI=1S/C20H18O6/c1-25-19-5-3-13(9-17(19)23)7-15(11-21)16(12-22)8-14-4-6-20(26-2)18(24)10-14/h3-12,23-24H,1-2H3/b15-7-,16-8+
InChIKeyWLBCKVSJWVGRHW-BSHIDLADSA-N
MW354.36 g/mol
LogP2.98
Rot. Bonds7

About (2E,3Z)-2,3-bis[(3-hydroxy-4-methoxyphenyl)methylidene]butanedial

(2E,3Z)-2,3-bis[(3-hydroxy-4-methoxyphenyl)methylidene]butanedial (PubChem CID 177405847) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is (2E,3Z)-2,3-bis[(3-hydroxy-4-methoxyphenyl)methylidene]butanedial.

Molecular Properties

Compound Name(2E,3Z)-2,3-bis[(3-hydroxy-4-methoxyphenyl)methylidene]butanedial
PubChem CID177405847
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name(2E,3Z)-2,3-bis[(3-hydroxy-4-methoxyphenyl)methylidene]butanedial
SMILESCOc1ccc(/C=C(C=O)/C(C=O)=C\c2ccc(OC)c(O)c2)cc1O
InChIInChI=1S/C20H18O6/c1-25-19-5-3-13(9-17(19)23)7-15(11-21)16(12-22)8-14-4-6-20(26-2)18(24)10-14/h3-12,23-24H,1-2H3/b15-7-,16-8+
InChIKeyWLBCKVSJWVGRHW-BSHIDLADSA-N
XLogP2.98
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,3E)-2,3-bis[(3,4-dimethoxyphenyl)methylidene]butanedial
CID 87976000
3-hydroxy-4-methoxybenzaldehyde
CID 87256894
ethane;3-hydroxy-4-methoxybenzaldehyde
CID 145493378
(Z)-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
CID 10727141
2,3-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]butanedial
CID 72807650
5-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxopent-4-enal
CID 172997033
5-methanimidoyl-2-methoxyphenol
CID 23221891
2,3-bis[(3-methoxy-4-phenylmethoxyphenyl)methylidene]butanedial
CID 85426297
(2E,3E)-2,3-bis[(4-methoxyphenyl)methylidene]butanedial
CID 12694230
2-methoxy-5-[(Z)-2-phenylethenyl]phenol
CID 6473980
3-hydroxy-4-methoxybenzaldehyde;4-nitrobenzaldehyde
CID 87894032
5-but-1-enyl-2-methoxyphenol
CID 154188368

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-2,3-bis[(3-hydroxy-4-methoxyphenyl)methylidene]butanedial?
The IUPAC name of (2E,3Z)-2,3-bis[(3-hydroxy-4-methoxyphenyl)methylidene]butanedial (CID 177405847) is (2E,3Z)-2,3-bis[(3-hydroxy-4-methoxyphenyl)methylidene]butanedial.
What is the SMILES notation for (2E,3Z)-2,3-bis[(3-hydroxy-4-methoxyphenyl)methylidene]butanedial?
The canonical SMILES for (2E,3Z)-2,3-bis[(3-hydroxy-4-methoxyphenyl)methylidene]butanedial is COc1ccc(/C=C(C=O)/C(C=O)=C\c2ccc(OC)c(O)c2)cc1O.
What is the InChIKey of (2E,3Z)-2,3-bis[(3-hydroxy-4-methoxyphenyl)methylidene]butanedial?
The InChIKey is WLBCKVSJWVGRHW-BSHIDLADSA-N. The full InChI is InChI=1S/C20H18O6/c1-25-19-5-3-13(9-17(19)23)7-15(11-21)16(12-22)8-14-4-6-20(26-2)18(24)10-14/h3-12,23-24H,1-2H3/b15-7-,16-8+.
What are the key properties of (2E,3Z)-2,3-bis[(3-hydroxy-4-methoxyphenyl)methylidene]butanedial?
(2E,3Z)-2,3-bis[(3-hydroxy-4-methoxyphenyl)methylidene]butanedial has a molecular weight of 354.36 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2,3-bis[(3-hydroxy-4-methoxyphenyl)methylidene]butanedial is sourced from PubChem (CID 177405847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).